CID 135563766

5'-papg

Structural Information

Molecular Formula
C20H26N10O14P2
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)N
InChI
InChI=1S/C20H26N10O14P2/c21-14-8-15(24-3-23-14)29(4-25-8)19-12(33)13(7(43-19)2-40-45(35,36)37)44-46(38,39)41-1-6-10(31)11(32)18(42-6)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H,38,39)(H2,21,23,24)(H2,35,36,37)(H3,22,27,28,34)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
InChIKey
SXJAFMAZBFVAJD-INFSMZHSSA-N
Compound name
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

582
Patents

692.11053 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.11781 235.2
[M+Na]+ 715.09975 243.0
[M+NH4]+ 710.14435 238.7
[M+K]+ 731.07369 242.0
[M-H]- 691.10325 233.7
[M+Na-2H]- 713.08520 229.8
[M]+ 692.10998 236.9
[M]- 692.11108 236.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe